MMsINC Database Search


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MMsINC code: MMs00725104

Type: Neutral
Formula: C₁₄H₂₁N₃OS

SMILES:

S=C(Nc1ccc(N(C)C)cc1)NC(=O)CCCC

InChI:

InChI=1/C14H21N3OS/c1-4-5-6-13(18)16-14(19)15-11-7-9-12(10-8-11)17(2)3/h7-10H,4-6H2,1-3H3,(H2,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.045 kcal/mol

Physical Properties
Molecular Weight: 279.408 g/mol	logS: -4.21744	SlogP: 2.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0217121	Sterimol/B1: 2.76046	Sterimol/B2: 2.98462	Sterimol/B3: 3.43836
Sterimol/B4: 5.1731	Sterimol/L: 19.1967

Surface and Volume Properties
Accessible surface: 559.613	Positive charged surface: 409.075	Negative charged surface: 150.539	Volume: 280.625
Hydrophobic surface: 420.486	Hydrophilic surface: 139.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.